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CHEBI:488147 - (23S)-methyl-3α,7α,12α-trihydroxy-5β-cholan-24-oic acid

ChEBI IDCHEBI:488147
ChEBI Name(23S)-methyl-3α,7α,12α-trihydroxy-5β-cholan-24-oic acid
Stars
ASCII Name(23S)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid
DefinitionA trihydroxy-5β-cholanic acid in which the three hydroxy groups are located at positions 3α, 7α and 12α together with a methyl substituent, with S-configuration, at position 23.
Last Modified23 April 2013
DownloadsMolfile
FormulaC25H42O5
Net Charge0
Average Mass422.606
Monoisotopic Mass422.30322
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)C[C@H](C)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1
InChIKeyXKZHNFLHDHLLRG-WKZZHUGKSA-N
ChEBI Ontology
Outgoing Relation(s)
(23S)-methyl-3α,7α,12α-trihydroxy-5β-cholan-24-oic acid (CHEBI:488147) has functional parent cholic acid (CHEBI:16359)
(23S)-methyl-3α,7α,12α-trihydroxy-5β-cholan-24-oic acid (CHEBI:488147) is a trihydroxy-5β-cholanic acid (CHEBI:27114)
Synonym  Source
(23S)-methylcholic acidChEBI
Registry NumbersSources
Reaxys:11161143Reaxys